期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 112, 期 10, 页码 3726-3733出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp075968x
关键词
-
Adsorption mechanisms of hydrogen sulfide and alkanethiols on GaAs (001) surfaces prepared in a vacuum were studied using first principles calculations. The need for a physisorbed precursor was confirmed based on energetic arguments and molecular dynamics simulations of the transition from a physisorption to a chemisorption state. The preference for S-Ga bond formation was found, resulting from a weak non-dissociative chemisorption state formed by the overlap of a sulfur lone pair orbital with an empty Ga dangling bond. Physisorption energies and the height of the transition barrier from physisorption to chemisorption on GaAs were found to be very similar to those on gold, while the main difference from gold was that hydrogen remains on the GaAs surface upon S-H cleavage. Obtained results allowed for a more advanced interpretation of experimental data concerning H2S and thiol adsorption on GaAs.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据